N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C26H29F2N7O2S — CID 167483683

IUPACN-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C(F)F)c4)n3)cc12
InChIInChI=1S/C26H29F2N7O2S/c1-15(2)19-5-6-22(34-12-18(16(34)3)14-38(4,36)37)21-11-30-24(9-20(19)21)32-23-7-8-29-25(33-23)17-10-31-35(13-17)26(27)28/h5-11,13,15-16,18,26H,12,14H2,1-4H3,(H,29,30,32,33)/t16-,18-/m1/s1
InChIKeyBMEXYNAMNWTLBW-SJLPKXTDSA-N
MW541.63 g/mol
LogP5.02
Rot. Bonds8

About N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 167483683) has the molecular formula C26H29F2N7O2S and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID167483683
Molecular FormulaC26H29F2N7O2S
Molecular Weight541.63 g/mol
Exact Mass541.21
IUPAC NameN-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C(F)F)c4)n3)cc12
InChIInChI=1S/C26H29F2N7O2S/c1-15(2)19-5-6-22(34-12-18(16(34)3)14-38(4,36)37)21-11-30-24(9-20(19)21)32-23-7-8-29-25(33-23)17-10-31-35(13-17)26(27)28/h5-11,13,15-16,18,26H,12,14H2,1-4H3,(H,29,30,32,33)/t16-,18-/m1/s1
InChIKeyBMEXYNAMNWTLBW-SJLPKXTDSA-N
XLogP5.02
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The IUPAC name of N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 167483683) is N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.
What is the SMILES notation for N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The canonical SMILES for N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cnn(C(F)F)c4)n3)cc12.
What is the InChIKey of N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is BMEXYNAMNWTLBW-SJLPKXTDSA-N. The full InChI is InChI=1S/C26H29F2N7O2S/c1-15(2)19-5-6-22(34-12-18(16(34)3)14-38(4,36)37)21-11-30-24(9-20(19)21)32-23-7-8-29-25(33-23)17-10-31-35(13-17)26(27)28/h5-11,13,15-16,18,26H,12,14H2,1-4H3,(H,29,30,32,33)/t16-,18-/m1/s1.
What are the key properties of N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 541.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 167483683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).